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Jean-Claude Bradley Memorial Series

The last decade has seen a dramatic shift toward openness in science that has encompassed Open Access Publishing, Open Source in software development, Open Data and Open Standards primarily as a result of people like Jean-Claude Bradley. As a result of these shifts the amount of data now available online for scientists to consume and interrogate is enormous and grows daily. Much of this data is however already “aged” having been extracted from published articles or assembled into databases from historical data that often lacks provenance. Jean-Claude Bradley’s drive was towards something more immediate with his concept of Open Notebook Science, making the entire primary record of research activities publicly available online as it is recorded (http://goo.gl/DGk7jf). To celebrate the work and vision of JC this memorial series will present work that crosses both the domains of chemistry and cheminformatics that he operated in.

Editor: Dr Andrew Stuart Ian Donald Lang, Dr Antony Williams


  1. Software

    Jmol SMILES and Jmol SMARTS: specifications and applications

    SMILES and SMARTS are two well-defined structure matching languages that have gained wide use in cheminformatics. Jmol is a widely used open-source molecular visualization and analysis tool written in Java and...

    Robert M. Hanson

    Journal of Cheminformatics 2016 8:50

    Published on: 26 September 2016

  2. Methodology

    The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

    There are presently hundreds of online databases hosting millions of chemical compounds and associated data. As a result of the number of cheminformatics software tools that can be used to produce the data, su...

    Karen Karapetyan, Colin Batchelor, David Sharpe, Valery Tkachenko and Antony J Williams

    Journal of Cheminformatics 2015 7:30

    Published on: 19 June 2015

  3. Research article

    Predicting Abraham model solvent coefficients

    The Abraham general solvation model can be used in a broad set of scenarios involving partitioning and solubility, yet is limited to a set of solvents with measured Abraham coefficients. Here we extend the ran...

    Jean-Claude Bradley, Michael H Abraham, William E Acree Jr and Andrew SID Lang

    Chemistry Central Journal 2015 9:12

    Published on: 22 March 2015

  4. Research article

    Determination of Abraham model solute descriptors for the monomeric and dimeric forms of trans-cinnamic acid using measured solubilities from the Open Notebook Science Challenge

    Calculating Abraham descriptors from solubility values requires that the solute have the same form when dissolved in all solvents. However, carboxylic acids can form dimers when dissolved in non-polar solvents...

    Jean-Claude Bradley, Michael H Abraham, William E Acree Jr, Andrew SID Lang, Samantha N Beck, David A Bulger, Elizabeth A Clark, Lacey N Condron, Stephanie T Costa, Evan M Curtin, Sozit B Kurtu, Mark I Mangir and Matthew J McBride

    Chemistry Central Journal 2015 9:11

    Published on: 22 March 2015